7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one

C31H33N7O2 — CID 176836867

IUPAC7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1C1CCN(C)CC1
InChIInChI=1S/C31H33N7O2/c1-36(2)18-26-20(19-8-12-37(3)13-9-19)5-7-28(35-26)34-25-6-4-21(23-16-32-31(39)29(23)25)24-17-33-38-14-10-27-22(30(24)38)11-15-40-27/h4-7,10-11,14-15,17,19H,8-9,12-13,16,18H2,1-3H3,(H,32,39)(H,34,35)
InChIKeyAFDUUTUPVSBSSM-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.00
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836867) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836867
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1C1CCN(C)CC1
InChIInChI=1S/C31H33N7O2/c1-36(2)18-26-20(19-8-12-37(3)13-9-19)5-7-28(35-26)34-25-6-4-21(23-16-32-31(39)29(23)25)24-17-33-38-14-10-27-22(30(24)38)11-15-40-27/h4-7,10-11,14-15,17,19H,8-9,12-13,16,18H2,1-3H3,(H,32,39)(H,34,35)
InChIKeyAFDUUTUPVSBSSM-UHFFFAOYSA-N
XLogP5.00
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (CID 176836867) is 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1C1CCN(C)CC1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is AFDUUTUPVSBSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-36(2)18-26-20(19-8-12-37(3)13-9-19)5-7-28(35-26)34-25-6-4-21(23-16-32-31(39)29(23)25)24-17-33-38-14-10-27-22(30(24)38)11-15-40-27/h4-7,10-11,14-15,17,19H,8-9,12-13,16,18H2,1-3H3,(H,32,39)(H,34,35).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 535.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).